tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate

C23H38BN5O5 — CID 99935010

IUPACtert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)28-17-10-9-11-29(14-17)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,9-11,14H2,1-8H3,(H,27,31)(H,28,30)/t15-,17+/m0/s1
InChIKeyTXPZKOPSOQSCTO-DOTOQJQBSA-N
MW475.40 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 99935010) has the molecular formula C23H38BN5O5 and a molecular weight of 475.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
PubChem CID99935010
Molecular FormulaC23H38BN5O5
Molecular Weight475.40 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)28-17-10-9-11-29(14-17)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,9-11,14H2,1-8H3,(H,27,31)(H,28,30)/t15-,17+/m0/s1
InChIKeyTXPZKOPSOQSCTO-DOTOQJQBSA-N
XLogP1.77
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-oxo-1-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]propan-2-yl]carbamate
CID 71633586
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]propan-2-yl]carbamate
CID 94518257
tert-butyl N-[(2R)-1-oxo-1-[[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]propan-2-yl]carbamate
CID 99867130
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 99935103
(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 129460207
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
2-chloro-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
CID 99867438
tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633526
tert-butyl N-[1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633532
tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633552
tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 99884489
tert-butyl N-[(2S)-1-oxo-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate (CID 99935010) is tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is TXPZKOPSOQSCTO-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)28-17-10-9-11-29(14-17)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,9-11,14H2,1-8H3,(H,27,31)(H,28,30)/t15-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 475.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 99935010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).