benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate

C30H41N3O3 — CID 44590752

IUPACbenzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H41N3O3/c1-3-33(30(35)36-22-24-11-6-4-7-12-24)27-17-19-32(20-18-27)23(2)21-28(25-13-8-5-9-14-25)31-29(34)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,34)/t23?,28-/m0/s1
InChIKeyHUXMKUMBJXCMBH-WOKNPCPGSA-N
MW491.68 g/mol
LogP5.55
Rot. Bonds10

About benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate

benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 44590752) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID44590752
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Namebenzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H41N3O3/c1-3-33(30(35)36-22-24-11-6-4-7-12-24)27-17-19-32(20-18-27)23(2)21-28(25-13-8-5-9-14-25)31-29(34)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,34)/t23?,28-/m0/s1
InChIKeyHUXMKUMBJXCMBH-WOKNPCPGSA-N
XLogP5.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 56947089
CID 56947089
CID 10698950
CID 10698950
CID 9837961
CID 9837961
CID 137632867
CID 137632867
CID 10077641
CID 10077641
CID 56947088
CID 56947088
CID 44279083
CID 44279083
CID 44550607
CID 44550607
CID 71455725
CID 71455725
CID 23646099
CID 23646099
CID 3247282
CID 3247282
CID 3247284
CID 3247284

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate (CID 44590752) is benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is HUXMKUMBJXCMBH-WOKNPCPGSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-3-33(30(35)36-22-24-11-6-4-7-12-24)27-17-19-32(20-18-27)23(2)21-28(25-13-8-5-9-14-25)31-29(34)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,34)/t23?,28-/m0/s1.
What are the key properties of benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate?
benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 491.68 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 44590752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).