benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate

C37H47N3O5 — CID 175874312

IUPACbenzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@](O)(c2cccc(N3CCN(C(=O)OCc4ccccc4)CC3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C37H47N3O5/c1-27(2)29-15-17-30(18-16-29)37(43,36(6)25-40(26-36)34(42)45-35(3,4)5)31-13-10-14-32(23-31)38-19-21-39(22-20-38)33(41)44-24-28-11-8-7-9-12-28/h7-18,23,27,43H,19-22,24-26H2,1-6H3/t37-/m0/s1
InChIKeyJTEHWDGJCXHWOW-QNGWXLTQSA-N
MW613.80 g/mol
LogP6.76
Rot. Bonds7

About benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate

benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate (PubChem CID 175874312) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
PubChem CID175874312
Molecular FormulaC37H47N3O5
Molecular Weight613.80 g/mol
Exact Mass613.35
IUPAC Namebenzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@](O)(c2cccc(N3CCN(C(=O)OCc4ccccc4)CC3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C37H47N3O5/c1-27(2)29-15-17-30(18-16-29)37(43,36(6)25-40(26-36)34(42)45-35(3,4)5)31-13-10-14-32(23-31)38-19-21-39(22-20-38)33(41)44-24-28-11-8-7-9-12-28/h7-18,23,27,43H,19-22,24-26H2,1-6H3/t37-/m0/s1
InChIKeyJTEHWDGJCXHWOW-QNGWXLTQSA-N
XLogP6.76
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
CID 157026489
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524112
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
benzyl 4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazine-1-carboxylate
CID 108568968
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
benzyl 4-[2-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 162494860
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate (CID 175874312) is benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate is CC(C)c1ccc([C@](O)(c2cccc(N3CCN(C(=O)OCc4ccccc4)CC3)c2)C2(C)CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is JTEHWDGJCXHWOW-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-27(2)29-15-17-30(18-16-29)37(43,36(6)25-40(26-36)34(42)45-35(3,4)5)31-13-10-14-32(23-31)38-19-21-39(22-20-38)33(41)44-24-28-11-8-7-9-12-28/h7-18,23,27,43H,19-22,24-26H2,1-6H3/t37-/m0/s1.
What are the key properties of benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate?
benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 613.80 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175874312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).