tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid

C15H28N2O3 — CID 66787733

IUPACtert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN([C@@H]2CCCC[C@H]2O)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)17(14(19)20)11-8-9-16(10-11)12-6-4-5-7-13(12)18/h11-13,18H,4-10H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyLMSSSQATTNEESV-JHJVBQTASA-N
MW284.40 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 66787733) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
PubChem CID66787733
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN([C@@H]2CCCC[C@H]2O)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)17(14(19)20)11-8-9-16(10-11)12-6-4-5-7-13(12)18/h11-13,18H,4-10H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyLMSSSQATTNEESV-JHJVBQTASA-N
XLogP2.14
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid (CID 66787733) is tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN([C@@H]2CCCC[C@H]2O)C1.
What is the InChIKey of tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is LMSSSQATTNEESV-JHJVBQTASA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)17(14(19)20)11-8-9-16(10-11)12-6-4-5-7-13(12)18/h11-13,18H,4-10H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 284.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66787733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).