tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C19H26N2O3 — CID 57042903

IUPACtert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(NOCc3ccccc3)CC2C1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-11-15-9-17(10-16(15)12-21)20-23-13-14-7-5-4-6-8-14/h4-9,15-16,20H,10-13H2,1-3H3
InChIKeyHYVWFMJBCAXMBH-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 57042903) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID57042903
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(NOCc3ccccc3)CC2C1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-11-15-9-17(10-16(15)12-21)20-23-13-14-7-5-4-6-8-14/h4-9,15-16,20H,10-13H2,1-3H3
InChIKeyHYVWFMJBCAXMBH-UHFFFAOYSA-N
XLogP3.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
CID 90786561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 57042903) is tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(NOCc3ccccc3)CC2C1.
What is the InChIKey of tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is HYVWFMJBCAXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(22)21-11-15-9-17(10-16(15)12-21)20-23-13-14-7-5-4-6-8-14/h4-9,15-16,20H,10-13H2,1-3H3.
What are the key properties of tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 57042903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).