tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate

C18H30N2O3 — CID 155138107

IUPACtert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate
SMILESCCCCN[C@@H](Cc1cccc(OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-6-7-11-19-16(20-17(21)23-18(2,3)4)13-14-9-8-10-15(12-14)22-5/h8-10,12,16,19H,6-7,11,13H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyOCSGGFQRHKJVMI-MRXNPFEDSA-N
MW322.45 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate (PubChem CID 155138107) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate
PubChem CID155138107
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate
SMILESCCCCN[C@@H](Cc1cccc(OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-6-7-11-19-16(20-17(21)23-18(2,3)4)13-14-9-8-10-15(12-14)22-5/h8-10,12,16,19H,6-7,11,13H2,1-5H3,(H,20,21)/t16-/m1/s1
InChIKeyOCSGGFQRHKJVMI-MRXNPFEDSA-N
XLogP3.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
ethyl 3-(3-methoxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 66582630
tert-butyl N-[(3R)-3-hydroxy-4-(3-methoxyphenyl)butyl]carbamate
CID 129406598
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
1-(3-methoxyphenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115605
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
1-hexyl-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943106
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate (CID 155138107) is tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate is CCCCN[C@@H](Cc1cccc(OC)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate?
The InChIKey is OCSGGFQRHKJVMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-7-11-19-16(20-17(21)23-18(2,3)4)13-14-9-8-10-15(12-14)22-5/h8-10,12,16,19H,6-7,11,13H2,1-5H3,(H,20,21)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(butylamino)-2-(3-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 155138107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).