tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid

C14H26N2O3 — CID 68910154

IUPACtert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid
SMILESCCC[C@@H](CC(=O)NC1CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-5-6-11(9-12(17)15-10-7-8-10)16(13(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVBPMXOJPINIQSH-NSHDSACASA-N
MW270.37 g/mol
LogP2.60
Rot. Bonds6

About tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid

tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid (PubChem CID 68910154) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid
PubChem CID68910154
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid
SMILESCCC[C@@H](CC(=O)NC1CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-5-6-11(9-12(17)15-10-7-8-10)16(13(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyVBPMXOJPINIQSH-NSHDSACASA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid (CID 68910154) is tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid is CCC[C@@H](CC(=O)NC1CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid?
The InChIKey is VBPMXOJPINIQSH-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3/c1-5-6-11(9-12(17)15-10-7-8-10)16(13(18)19)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid has a molecular weight of 270.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamic acid is sourced from PubChem (CID 68910154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).