tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid

C30H40N2O5 — CID 68855544

IUPACtert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)32(28(34)35)24-16-19-31(20-24)27(33)26(30(36)17-8-5-9-18-30)23-12-14-25(15-13-23)37-21-22-10-6-4-7-11-22/h4,6-7,10-15,24,26,36H,5,8-9,16-21H2,1-3H3,(H,34,35)/t24-,26?/m0/s1
InChIKeyOUIRYHXSWAVJHO-QSAPEBAKSA-N
MW508.66 g/mol
LogP5.42
Rot. Bonds7

About tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 68855544) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID68855544
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Nametert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)32(28(34)35)24-16-19-31(20-24)27(33)26(30(36)17-8-5-9-18-30)23-12-14-25(15-13-23)37-21-22-10-6-4-7-11-22/h4,6-7,10-15,24,26,36H,5,8-9,16-21H2,1-3H3,(H,34,35)/t24-,26?/m0/s1
InChIKeyOUIRYHXSWAVJHO-QSAPEBAKSA-N
XLogP5.42
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid (CID 68855544) is tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(C(=O)C(c2ccc(OCc3ccccc3)cc2)C2(O)CCCCC2)C1.
What is the InChIKey of tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is OUIRYHXSWAVJHO-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-29(2,3)32(28(34)35)24-16-19-31(20-24)27(33)26(30(36)17-8-5-9-18-30)23-12-14-25(15-13-23)37-21-22-10-6-4-7-11-22/h4,6-7,10-15,24,26,36H,5,8-9,16-21H2,1-3H3,(H,34,35)/t24-,26?/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 508.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68855544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).