tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate

C21H31NO5 — CID 145114959

IUPACtert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
SMILESCC1CC(Cc2ccccc2)CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C21H31NO5/c1-15-12-17(13-16-8-6-5-7-9-16)10-11-25-14-18(19(23)26-15)22-20(24)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1
InChIKeyBPMUDJTYFGYTBX-VJFUWPCTSA-N
MW377.48 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate

tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate (PubChem CID 145114959) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
PubChem CID145114959
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nametert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
SMILESCC1CC(Cc2ccccc2)CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C21H31NO5/c1-15-12-17(13-16-8-6-5-7-9-16)10-11-25-14-18(19(23)26-15)22-20(24)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1
InChIKeyBPMUDJTYFGYTBX-VJFUWPCTSA-N
XLogP3.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-7-[(4-chlorophenyl)methyl]-9-methyl-2-oxooxonan-3-yl]carbamate;toluene
CID 144957272
tert-butyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995857
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
CID 10984001
benzyl N-[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamate
CID 144995887
tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate
CID 23657247
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate (CID 145114959) is tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate is CC1CC(Cc2ccccc2)CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate?
The InChIKey is BPMUDJTYFGYTBX-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H31NO5/c1-15-12-17(13-16-8-6-5-7-9-16)10-11-25-14-18(19(23)26-15)22-20(24)27-21(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,22,24)/t15?,17?,18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate?
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate has a molecular weight of 377.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate is sourced from PubChem (CID 145114959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).