tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate

C30H41NO4 — CID 123800014

IUPACtert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C30H41NO4/c1-22-26(21-24-15-9-6-10-16-24)25(18-11-17-23-13-7-5-8-14-23)19-12-20-27(28(32)34-22)31-29(33)35-30(2,3)4/h5-10,13-16,22,25-27H,11-12,17-21H2,1-4H3,(H,31,33)
InChIKeyIVVMPNYVLTYHNX-UHFFFAOYSA-N
MW479.66 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate

tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate (PubChem CID 123800014) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
PubChem CID123800014
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Nametert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
SMILESCC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C30H41NO4/c1-22-26(21-24-15-9-6-10-16-24)25(18-11-17-23-13-7-5-8-14-23)19-12-20-27(28(32)34-22)31-29(33)35-30(2,3)4/h5-10,13-16,22,25-27H,11-12,17-21H2,1-4H3,(H,31,33)
InChIKeyIVVMPNYVLTYHNX-UHFFFAOYSA-N
XLogP6.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
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-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
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-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
CID 118652325
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate (CID 123800014) is tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate is CC1OC(=O)C(NC(=O)OC(C)(C)C)CCCC(CCCc2ccccc2)C1Cc1ccccc1.
What is the InChIKey of tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate?
The InChIKey is IVVMPNYVLTYHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-22-26(21-24-15-9-6-10-16-24)25(18-11-17-23-13-7-5-8-14-23)19-12-20-27(28(32)34-22)31-29(33)35-30(2,3)4/h5-10,13-16,22,25-27H,11-12,17-21H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate?
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate has a molecular weight of 479.66 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate is sourced from PubChem (CID 123800014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).