tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate

C18H37N3O2 — CID 102730149

IUPACtert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate
SMILESCC(C)C1CCCN(C(CN)C(C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-13(2)15-8-7-10-21(11-9-15)16(12-19)14(3)20-17(22)23-18(4,5)6/h13-16H,7-12,19H2,1-6H3,(H,20,22)
InChIKeyMXAOMPFUNSHZFL-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate

tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate (PubChem CID 102730149) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate
PubChem CID102730149
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate
SMILESCC(C)C1CCCN(C(CN)C(C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-13(2)15-8-7-10-21(11-9-15)16(12-19)14(3)20-17(22)23-18(4,5)6/h13-16H,7-12,19H2,1-6H3,(H,20,22)
InChIKeyMXAOMPFUNSHZFL-UHFFFAOYSA-N
XLogP2.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-3-(4-propan-2-ylpiperidin-1-yl)butan-2-yl]carbamate
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tert-butyl N-[4-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-yl]carbamate
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tert-butyl N-[3-amino-2-(3-propan-2-ylpyrrolidin-1-yl)propyl]carbamate
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tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
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tert-butyl N-[4-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
CID 107247033
tert-butyl N-[4-amino-3-(2,2,6-trimethylmorpholin-4-yl)butan-2-yl]carbamate
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tert-butyl N-[1-cyclohexyl-1-(ethylamino)propan-2-yl]carbamate
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tert-butyl N-[4-amino-3-[cyclobutyl(methyl)amino]butan-2-yl]carbamate
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tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 59424157
tert-butyl N-[1-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
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tert-butyl N-[4-amino-3-[cycloheptyl(methyl)amino]butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate (CID 102730149) is tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate is CC(C)C1CCCN(C(CN)C(C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate?
The InChIKey is MXAOMPFUNSHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-13(2)15-8-7-10-21(11-9-15)16(12-19)14(3)20-17(22)23-18(4,5)6/h13-16H,7-12,19H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate has a molecular weight of 327.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 102730149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).