benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate

C18H27NO3 — CID 123647814

IUPACbenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
SMILESC[C@@H]1CC(C[C@H](C)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C18H27NO3/c1-13(9-17-10-14(2)22-15(3)11-17)19-18(20)21-12-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,19,20)/t13-,14-,15+,17?/m0/s1
InChIKeyUHIOBEAAQIVKFB-VVDCQGDTSA-N
MW305.42 g/mol
LogP3.89
Rot. Bonds5

About benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate (PubChem CID 123647814) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
PubChem CID123647814
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namebenzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
SMILESC[C@@H]1CC(C[C@H](C)NC(=O)OCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C18H27NO3/c1-13(9-17-10-14(2)22-15(3)11-17)19-18(20)21-12-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,19,20)/t13-,14-,15+,17?/m0/s1
InChIKeyUHIOBEAAQIVKFB-VVDCQGDTSA-N
XLogP3.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
CID 123257950
[3-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(phenylmethoxycarbonylamino)propyl] 4-bromobenzenesulfonate
CID 87546252
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
3-(5-methyloxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103873100
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate (CID 123647814) is benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate is C[C@@H]1CC(C[C@H](C)NC(=O)OCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate?
The InChIKey is UHIOBEAAQIVKFB-VVDCQGDTSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(9-17-10-14(2)22-15(3)11-17)19-18(20)21-12-16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,19,20)/t13-,14-,15+,17?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 123647814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).