tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate

C18H28N2O3 — CID 77223503

IUPACtert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(N)C(O)c1ccccc1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-7-10-14(20)12-15(19)16(21)13-8-5-4-6-9-13/h4-6,8-9,14-16,21H,7,10-12,19H2,1-3H3
InChIKeySBGHVUDUBCTUNF-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate (PubChem CID 77223503) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
PubChem CID77223503
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CC(N)C(O)c1ccccc1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-7-10-14(20)12-15(19)16(21)13-8-5-4-6-9-13/h4-6,8-9,14-16,21H,7,10-12,19H2,1-3H3
InChIKeySBGHVUDUBCTUNF-UHFFFAOYSA-N
XLogP2.84
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[2-amino-3-(3,5-difluorophenyl)-3-hydroxypropyl]pyrrolidine-1-carboxylate
CID 69334305
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
tert-butyl 2-(2-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 134341292
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
CID 97071886
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate (CID 77223503) is tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CC(N)C(O)c1ccccc1.
What is the InChIKey of tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is SBGHVUDUBCTUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-11-7-10-14(20)12-15(19)16(21)13-8-5-4-6-9-13/h4-6,8-9,14-16,21H,7,10-12,19H2,1-3H3.
What are the key properties of tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77223503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).