tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 106639090

IUPACtert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNOCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)12-18-21-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3
InChIKeyZBKTYRXNCKDNQX-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106639090) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate
PubChem CID106639090
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNOCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)12-18-21-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3
InChIKeyZBKTYRXNCKDNQX-UHFFFAOYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-Cyano-pyrrolidin-3-yl)-carbamic acid benzyl ester
CID 10198752
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
(R)-3-Amino-1-N-Cbz-pyrrolidine
CID 1519356
Phenylmethyl 3-amino-1-piperidinecarboxylate
CID 2756612
Benzyl 3-aminopyrrolidine-1-carboxylate
CID 2756614
(S)-benzyl 5-amino-6-oxo-6-(pyrrolidin-1-yl)hexylcarbamate
CID 44560825
(S)-benzyl 4-amino-5-oxo-5-(pyrrolidin-1-yl)pentylcarbamate
CID 44560826
tert-butyl N-[1-[benzyloxy-[3-(dimethylamino)propyl]carbamoyl]undecyl]carbamate
CID 50899376
Trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide
CID 52942512
2-[1-(Hydroxycarbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 73349980
benzyl N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 14804456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate (CID 106639090) is tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNOCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZBKTYRXNCKDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)12-18-21-13-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).