tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate

C17H34N2O4 — CID 154787554

IUPACtert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate
SMILESCC(C)(CCCNC(=O)OC(C)(C)C)NC[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H34N2O4/c1-15(2,3)23-14(20)18-10-8-9-16(4,5)19-11-13-12-21-17(6,7)22-13/h13,19H,8-12H2,1-7H3,(H,18,20)/t13-/m0/s1
InChIKeyBACRGJFPUWHABU-ZDUSSCGKSA-N
MW330.47 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate

tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate (PubChem CID 154787554) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate
PubChem CID154787554
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Nametert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate
SMILESCC(C)(CCCNC(=O)OC(C)(C)C)NC[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H34N2O4/c1-15(2,3)23-14(20)18-10-8-9-16(4,5)19-11-13-12-21-17(6,7)22-13/h13,19H,8-12H2,1-7H3,(H,18,20)/t13-/m0/s1
InChIKeyBACRGJFPUWHABU-ZDUSSCGKSA-N
XLogP2.81
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
CID 46205783
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944437
2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
CID 77340985
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutan-1-amine
CID 21027171
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
CID 22369352
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504
tert-butyl N-[4-[(2S,6R)-6-methylmorpholin-2-yl]butyl]carbamate
CID 176665923
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate
CID 101002615
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 113264633
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[(5S)-6-(cyclopropylamino)-5-hydroxy-6-oxohexyl]carbamate
CID 66786848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate (CID 154787554) is tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate is CC(C)(CCCNC(=O)OC(C)(C)C)NC[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate?
The InChIKey is BACRGJFPUWHABU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-15(2,3)23-14(20)18-10-8-9-16(4,5)19-11-13-12-21-17(6,7)22-13/h13,19H,8-12H2,1-7H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate?
tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate has a molecular weight of 330.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate is sourced from PubChem (CID 154787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).