tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate

C22H26N2O4 — CID 67238679

IUPACtert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(NC(=O)Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-17(15-24)16-9-11-18(12-10-16)23-20(25)27-19-7-5-4-6-8-19/h4-12,17H,13-15H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyKRTXHTRXKHXOTD-QGZVFWFLSA-N
MW382.46 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate (PubChem CID 67238679) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
PubChem CID67238679
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(NC(=O)Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-17(15-24)16-9-11-18(12-10-16)23-20(25)27-19-7-5-4-6-8-19/h4-12,17H,13-15H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKeyKRTXHTRXKHXOTD-QGZVFWFLSA-N
XLogP5.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl formate;phenyl N-(4-cyclohexylphenyl)carbamate;hydroiodide
CID 176960937
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate (CID 67238679) is tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(NC(=O)Oc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is KRTXHTRXKHXOTD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-14-13-17(15-24)16-9-11-18(12-10-16)23-20(25)27-19-7-5-4-6-8-19/h4-12,17H,13-15H2,1-3H3,(H,23,25)/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67238679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).