tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate

C24H37NO4 — CID 118501808

IUPACtert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
SMILESCCC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H37NO4/c1-6-11-19-14-10-15-21(25-23(27)29-24(3,4)5)22(26)28-17(2)20(19)16-18-12-8-7-9-13-18/h7-9,12-13,17,19-21H,6,10-11,14-16H2,1-5H3,(H,25,27)/t17-,19-,20-,21-/m0/s1
InChIKeyNTIPPNRGDJUOIX-VMXMFDLUSA-N
MW403.56 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate

tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate (PubChem CID 118501808) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
PubChem CID118501808
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nametert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
SMILESCCC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H37NO4/c1-6-11-19-14-10-15-21(25-23(27)29-24(3,4)5)22(26)28-17(2)20(19)16-18-12-8-7-9-13-18/h7-9,12-13,17,19-21H,6,10-11,14-16H2,1-5H3,(H,25,27)/t17-,19-,20-,21-/m0/s1
InChIKeyNTIPPNRGDJUOIX-VMXMFDLUSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[(3S,7R,8R,9S)-7,8-bis[(3-methoxyphenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 118653524
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
CID 121460470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate (CID 118501808) is tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate is CCC[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate?
The InChIKey is NTIPPNRGDJUOIX-VMXMFDLUSA-N. The full InChI is InChI=1S/C24H37NO4/c1-6-11-19-14-10-15-21(25-23(27)29-24(3,4)5)22(26)28-17(2)20(19)16-18-12-8-7-9-13-18/h7-9,12-13,17,19-21H,6,10-11,14-16H2,1-5H3,(H,25,27)/t17-,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate?
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate has a molecular weight of 403.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate is sourced from PubChem (CID 118501808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).