tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate

C19H26F2N2O4 — CID 60578065

IUPACtert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccc(OC(F)F)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F2N2O4/c1-19(2,3)27-18(25)23-10-6-9-15(23)16(24)22(4)12-13-7-5-8-14(11-13)26-17(20)21/h5,7-8,11,15,17H,6,9-10,12H2,1-4H3
InChIKeyCKTWMSKUAAXATE-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 60578065) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID60578065
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Nametert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cccc(OC(F)F)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F2N2O4/c1-19(2,3)27-18(25)23-10-6-9-15(23)16(24)22(4)12-13-7-5-8-14(11-13)26-17(20)21/h5,7-8,11,15,17H,6,9-10,12H2,1-4H3
InChIKeyCKTWMSKUAAXATE-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144912716
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl 2-[[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]methyl]piperidine-1-carboxylate
CID 86897558
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
1-benzoyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 112819653
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 60578065) is tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate is CN(Cc1cccc(OC(F)F)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CKTWMSKUAAXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4/c1-19(2,3)27-18(25)23-10-6-9-15(23)16(24)22(4)12-13-7-5-8-14(11-13)26-17(20)21/h5,7-8,11,15,17H,6,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 60578065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).