benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride

C16H22ClFN2O2 — CID 140599383

IUPACbenzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@@H](CNC2CC2)[C@@H](F)C1
InChIInChI=1S/C16H21FN2O2.ClH/c17-15-10-19(9-13(15)8-18-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,18H,6-11H2;1H/t13-,15+;/m1./s1
InChIKeyUKDVTBIEAIUUBQ-PBCQUBLHSA-N
MW328.81 g/mol
LogP2.77
Rot. Bonds5

About benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride

benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride (PubChem CID 140599383) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
PubChem CID140599383
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Namebenzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@@H](CNC2CC2)[C@@H](F)C1
InChIInChI=1S/C16H21FN2O2.ClH/c17-15-10-19(9-13(15)8-18-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,18H,6-11H2;1H/t13-,15+;/m1./s1
InChIKeyUKDVTBIEAIUUBQ-PBCQUBLHSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 70944685
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 70944686
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl (6S)-3-fluoro-6-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622687
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride (CID 140599383) is benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1C[C@@H](CNC2CC2)[C@@H](F)C1.
What is the InChIKey of benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is UKDVTBIEAIUUBQ-PBCQUBLHSA-N. The full InChI is InChI=1S/C16H21FN2O2.ClH/c17-15-10-19(9-13(15)8-18-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,18H,6-11H2;1H/t13-,15+;/m1./s1.
What are the key properties of benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride?
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 328.81 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140599383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).