tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate

C30H44N2O3 — CID 162525611

IUPACtert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CC4C[C@@](C)(C2)C[C@](c2ccccc2)(C4)C3)CC1(C)C
InChIInChI=1S/C30H44N2O3/c1-26(2,3)35-25(34)31-23-12-13-32(20-27(23,4)5)24(33)30-16-21-14-28(6,18-30)17-29(15-21,19-30)22-10-8-7-9-11-22/h7-11,21,23H,12-20H2,1-6H3,(H,31,34)/t21?,23-,28+,29+,30?/m0/s1
InChIKeyCHAQTNFKUCOPJJ-FNWYQIJUSA-N
MW480.69 g/mol
LogP6.07
Rot. Bonds3

About tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate (PubChem CID 162525611) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate
PubChem CID162525611
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Nametert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CC4C[C@@](C)(C2)C[C@](c2ccccc2)(C4)C3)CC1(C)C
InChIInChI=1S/C30H44N2O3/c1-26(2,3)35-25(34)31-23-12-13-32(20-27(23,4)5)24(33)30-16-21-14-28(6,18-30)17-29(15-21,19-30)22-10-8-7-9-11-22/h7-11,21,23H,12-20H2,1-6H3,(H,31,34)/t21?,23-,28+,29+,30?/m0/s1
InChIKeyCHAQTNFKUCOPJJ-FNWYQIJUSA-N
XLogP6.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate (CID 162525611) is tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C23CC4C[C@@](C)(C2)C[C@](c2ccccc2)(C4)C3)CC1(C)C.
What is the InChIKey of tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is CHAQTNFKUCOPJJ-FNWYQIJUSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-26(2,3)35-25(34)31-23-12-13-32(20-27(23,4)5)24(33)30-16-21-14-28(6,18-30)17-29(15-21,19-30)22-10-8-7-9-11-22/h7-11,21,23H,12-20H2,1-6H3,(H,31,34)/t21?,23-,28+,29+,30?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 480.69 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-3,3-dimethyl-1-[(3R,5R)-3-methyl-5-phenyladamantane-1-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162525611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).