tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate

C14H29N3O3 — CID 139190271

IUPACtert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)NC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29N3O3/c1-9(2)8-11(16-12(18)15-10(3)4)17-13(19)20-14(5,6)7/h9-11H,8H2,1-7H3,(H,17,19)(H2,15,16,18)/t11-/m1/s1
InChIKeySHDNVLIBNYXWLH-LLVKDONJSA-N
MW287.40 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate

tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate (PubChem CID 139190271) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate
PubChem CID139190271
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Nametert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate
SMILESCC(C)C[C@H](NC(=O)NC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H29N3O3/c1-9(2)8-11(16-12(18)15-10(3)4)17-13(19)20-14(5,6)7/h9-11H,8H2,1-7H3,(H,17,19)(H2,15,16,18)/t11-/m1/s1
InChIKeySHDNVLIBNYXWLH-LLVKDONJSA-N
XLogP2.59
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
CID 177483489
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl N-[1-[1-[1-(propan-2-ylcarbamoylamino)propan-2-ylcarbamoylamino]propan-2-ylcarbamoylamino]propan-2-yl]carbamate
CID 21030199
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-oxophosphanium
CID 87772766
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate (CID 139190271) is tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate is CC(C)C[C@H](NC(=O)NC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate?
The InChIKey is SHDNVLIBNYXWLH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-9(2)8-11(16-12(18)15-10(3)4)17-13(19)20-14(5,6)7/h9-11H,8H2,1-7H3,(H,17,19)(H2,15,16,18)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate?
tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate has a molecular weight of 287.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-methyl-1-(propan-2-ylcarbamoylamino)butyl]carbamate is sourced from PubChem (CID 139190271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).