tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate

C15H26F2N2O2 — CID 172628112

IUPACtert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N2CCC(F)(F)C2)CC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)18-11-4-6-12(7-5-11)19-9-8-15(16,17)10-19/h11-12H,4-10H2,1-3H3,(H,18,20)
InChIKeyPBIKLZXBPNKNKO-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate

tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate (PubChem CID 172628112) has the molecular formula C15H26F2N2O2 and a molecular weight of 304.38 g/mol. Its IUPAC name is tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate
PubChem CID172628112
Molecular FormulaC15H26F2N2O2
Molecular Weight304.38 g/mol
Exact Mass304.20
IUPAC Nametert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N2CCC(F)(F)C2)CC1
InChIInChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)18-11-4-6-12(7-5-11)19-9-8-15(16,17)10-19/h11-12H,4-10H2,1-3H3,(H,18,20)
InChIKeyPBIKLZXBPNKNKO-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)piperidin-4-yl]carbamate
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tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
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tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
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tert-butyl N-[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]carbamate
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tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
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tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
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tert-butyl N-[(3R)-1-(4-hydroxycyclohexyl)piperidin-3-yl]carbamate
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CID 178015378

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate (CID 172628112) is tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N2CCC(F)(F)C2)CC1.
What is the InChIKey of tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate?
The InChIKey is PBIKLZXBPNKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2/c1-14(2,3)21-13(20)18-11-4-6-12(7-5-11)19-9-8-15(16,17)10-19/h11-12H,4-10H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate has a molecular weight of 304.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 172628112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).