1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea

C15H33N5O — CID 90210440

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C15H33N5O/c1-11(7-16)9-20-10-12(6-13(20)8-17-5)18-14(21)19-15(2,3)4/h11-13,17H,6-10,16H2,1-5H3,(H2,18,19,21)/t11-,12+,13-/m0/s1
InChIKeyISRVIMBTPLBJSZ-XQQFMLRXSA-N
MW299.46 g/mol
LogP0.34
Rot. Bonds6

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210440) has the molecular formula C15H33N5O and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210440
Molecular FormulaC15H33N5O
Molecular Weight299.46 g/mol
Exact Mass299.27
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea
SMILESCNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN
InChIInChI=1S/C15H33N5O/c1-11(7-16)9-20-10-12(6-13(20)8-17-5)18-14(21)19-15(2,3)4/h11-13,17H,6-10,16H2,1-5H3,(H2,18,19,21)/t11-,12+,13-/m0/s1
InChIKeyISRVIMBTPLBJSZ-XQQFMLRXSA-N
XLogP0.34
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea (CID 90210440) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea is CNC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is ISRVIMBTPLBJSZ-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H33N5O/c1-11(7-16)9-20-10-12(6-13(20)8-17-5)18-14(21)19-15(2,3)4/h11-13,17H,6-10,16H2,1-5H3,(H2,18,19,21)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 299.46 g/mol, XLogP of 0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 90210440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).