tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate

C19H28N2O5 — CID 129314133

IUPACtert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-11-15(16(22)12-21)9-10-20-17(23)25-13-14-7-5-4-6-8-14/h4-8,15-16,22H,9-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyDEJWPJGWDNJWMU-HZPDHXFCSA-N
MW364.44 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 129314133) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID129314133
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-11-15(16(22)12-21)9-10-20-17(23)25-13-14-7-5-4-6-8-14/h4-8,15-16,22H,9-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1
InChIKeyDEJWPJGWDNJWMU-HZPDHXFCSA-N
XLogP2.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate (CID 129314133) is tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)OCc2ccccc2)[C@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is DEJWPJGWDNJWMU-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-11-15(16(22)12-21)9-10-20-17(23)25-13-14-7-5-4-6-8-14/h4-8,15-16,22H,9-13H2,1-3H3,(H,20,23)/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).